ethyl 2-[5-benzamido-2-hydroxy-6-oxo-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-1-yl]acetate

• ChemBase编号: 281199
• 分子式: C17H17F3N2O5
• 平均质量: 386.3224896
• 单一同位素质量: 386.10895631
• SMILES: N1(C(C(F)(F)F)(CC=C(C1=O)NC(=O)c1ccccc1)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1C(=O)C(=CCC1(O)C(F)(F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H17F3N2O5/c1-2-27-13(23)10-22-15(25)12(8-9-16(22,26)17(18,19)20)21-14(24)11-6-4-3-5-7-11/h3-8,26H,2,9-10H2,1H3,(H,21,24)
• InChIKey: OGLJVQQDCNNOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[5-benzamido-2-hydroxy-6-oxo-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-1-yl]acetate
• IUPAC传统名: ethyl 2-[5-benzamido-2-hydroxy-6-oxo-2-(trifluoromethyl)-3H-pyridin-1-yl]acetate
• 别名: ethyl [5-(benzoylamino)-2-hydroxy-6-oxo-2-(trifluoromethyl)-3,6-dihydropyridin-1(2H)-yl]acetate

登记号

• MDL号: MFCD11099920
• PubChem SID: 180666730
• PubChem CID: 43810949

理论计算性质

• Acid pKa: 9.577224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.180768
• LogD (pH = 7.4): 1.1779293
• Log P: 1.1808045
• 摩尔折射率: 88.8884 cm^3
• 极化性: 32.753452 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.154

产品相关信息

• 纯度: 95%